3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C27H27ClN2O4S — CID 46010970

About 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 46010970) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 46010970
• Molecular Formula: C27H27ClN2O4S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.14
• IUPAC Name: 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: COc1ccccc1OCC1c2ccsc2CCN1C(=O)CN(C(=O)c1cccc(Cl)c1)C1CC1
• InChI: InChI=1S/C27H27ClN2O4S/c1-33-23-7-2-3-8-24(23)34-17-22-21-12-14-35-25(21)11-13-29(22)26(31)16-30(20-9-10-20)27(32)18-5-4-6-19(28)15-18/h2-8,12,14-15,20,22H,9-11,13,16-17H2,1H3
• InChIKey: JXKKAVTWODUGQO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 46010970) is 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COc1ccccc1OCC1c2ccsc2CCN1C(=O)CN(C(=O)c1cccc(Cl)c1)C1CC1.

What is the InChIKey of 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The InChIKey is JXKKAVTWODUGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-33-23-7-2-3-8-24(23)34-17-22-21-12-14-35-25(21)11-13-29(22)26(31)16-30(20-9-10-20)27(32)18-5-4-6-19(28)15-18/h2-8,12,14-15,20,22H,9-11,13,16-17H2,1H3.

What are the key properties of 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 511.04 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-cyclopropyl-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46010970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).